3,8-dimethyl-1-N,6-N,6-N-triphenyl-1-N-pyridin-2-yl-1,9-dihydropyrene-1,6-diamine

C41H33N3 — CID 168814008

IUPAC3,8-dimethyl-1-N,6-N,6-N-triphenyl-1-N-pyridin-2-yl-1,9-dihydropyrene-1,6-diamine
SMILESCC1=CC(N(c2ccccc2)c2ccccn2)C2=CCc3c(C)cc(N(c4ccccc4)c4ccccc4)c4ccc1c2c34
InChIInChI=1S/C41H33N3/c1-28-26-37(43(30-14-6-3-7-15-30)31-16-8-4-9-17-31)35-23-21-34-29(2)27-38(36-24-22-33(28)40(35)41(34)36)44(32-18-10-5-11-19-32)39-20-12-13-25-42-39/h3-21,23-27,38H,22H2,1-2H3
InChIKeyICDRAUJHTWZTRB-UHFFFAOYSA-N
MW567.74 g/mol
LogP10.58
Rot. Bonds6

About 3,8-dimethyl-1-N,6-N,6-N-triphenyl-1-N-pyridin-2-yl-1,9-dihydropyrene-1,6-diamine

3,8-dimethyl-1-N,6-N,6-N-triphenyl-1-N-pyridin-2-yl-1,9-dihydropyrene-1,6-diamine (PubChem CID 168814008) has the molecular formula C41H33N3 and a molecular weight of 567.74 g/mol. Its IUPAC name is 3,8-dimethyl-1-N,6-N,6-N-triphenyl-1-N-pyridin-2-yl-1,9-dihydropyrene-1,6-diamine.

Molecular Properties

Compound Name3,8-dimethyl-1-N,6-N,6-N-triphenyl-1-N-pyridin-2-yl-1,9-dihydropyrene-1,6-diamine
PubChem CID168814008
Molecular FormulaC41H33N3
Molecular Weight567.74 g/mol
Exact Mass567.27
IUPAC Name3,8-dimethyl-1-N,6-N,6-N-triphenyl-1-N-pyridin-2-yl-1,9-dihydropyrene-1,6-diamine
SMILESCC1=CC(N(c2ccccc2)c2ccccn2)C2=CCc3c(C)cc(N(c4ccccc4)c4ccccc4)c4ccc1c2c34
InChIInChI=1S/C41H33N3/c1-28-26-37(43(30-14-6-3-7-15-30)31-16-8-4-9-17-31)35-23-21-34-29(2)27-38(36-24-22-33(28)40(35)41(34)36)44(32-18-10-5-11-19-32)39-20-12-13-25-42-39/h3-21,23-27,38H,22H2,1-2H3
InChIKeyICDRAUJHTWZTRB-UHFFFAOYSA-N
XLogP10.58
TPSA19.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500567.74
LogP ≤ 510.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3,8-dimethyl-1-N,6-N,6-N-triphenyl-1-N-pyridin-2-yl-1,9-dihydropyrene-1,6-diamine?
The IUPAC name of 3,8-dimethyl-1-N,6-N,6-N-triphenyl-1-N-pyridin-2-yl-1,9-dihydropyrene-1,6-diamine (CID 168814008) is 3,8-dimethyl-1-N,6-N,6-N-triphenyl-1-N-pyridin-2-yl-1,9-dihydropyrene-1,6-diamine.
What is the SMILES notation for 3,8-dimethyl-1-N,6-N,6-N-triphenyl-1-N-pyridin-2-yl-1,9-dihydropyrene-1,6-diamine?
The canonical SMILES for 3,8-dimethyl-1-N,6-N,6-N-triphenyl-1-N-pyridin-2-yl-1,9-dihydropyrene-1,6-diamine is CC1=CC(N(c2ccccc2)c2ccccn2)C2=CCc3c(C)cc(N(c4ccccc4)c4ccccc4)c4ccc1c2c34.
What is the InChIKey of 3,8-dimethyl-1-N,6-N,6-N-triphenyl-1-N-pyridin-2-yl-1,9-dihydropyrene-1,6-diamine?
The InChIKey is ICDRAUJHTWZTRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H33N3/c1-28-26-37(43(30-14-6-3-7-15-30)31-16-8-4-9-17-31)35-23-21-34-29(2)27-38(36-24-22-33(28)40(35)41(34)36)44(32-18-10-5-11-19-32)39-20-12-13-25-42-39/h3-21,23-27,38H,22H2,1-2H3.
What are the key properties of 3,8-dimethyl-1-N,6-N,6-N-triphenyl-1-N-pyridin-2-yl-1,9-dihydropyrene-1,6-diamine?
3,8-dimethyl-1-N,6-N,6-N-triphenyl-1-N-pyridin-2-yl-1,9-dihydropyrene-1,6-diamine has a molecular weight of 567.74 g/mol, XLogP of 10.58, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,8-dimethyl-1-N,6-N,6-N-triphenyl-1-N-pyridin-2-yl-1,9-dihydropyrene-1,6-diamine is sourced from PubChem (CID 168814008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).